sodium;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;methanol;methanolate

C20H33NaO13 — CID 160717061

About sodium;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;methanol;methanolate

sodium;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;methanol;methanolate (PubChem CID 160717061) has the molecular formula C20H33NaO13 and a molecular weight of 504.46 g/mol. Its IUPAC name is sodium;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;methanol;methanolate.

Molecular Properties

• Compound Name: sodium;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;methanol;methanolate
• PubChem CID: 160717061
• Molecular Formula: C20H33NaO13
• Molecular Weight: 504.46 g/mol
• Exact Mass: 504.18
• IUPAC Name: sodium;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;methanol;methanolate
• SMILES: CC(=O)OCC1OC=CC(OC(C)=O)C1OC(C)=O.CO.C[O-].OCC1OC=CC(O)C1O.[Na+]
• InChI: InChI=1S/C12H16O7.C6H10O4.CH4O.CH3O.Na/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14;7-3-5-6(9)4(8)1-2-10-5;2*1-2;/h4-5,10-12H,6H2,1-3H3;1-2,4-9H,3H2;2H,1H3;1H3;/q;;;-1;+1
• InChIKey: RSPNNDOXRLYECD-UHFFFAOYSA-N
• XLogP: -5.47
• TPSA: 201.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	-5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;methanol;methanolate?

The IUPAC name of sodium;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;methanol;methanolate (CID 160717061) is sodium;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;methanol;methanolate.

What is the SMILES notation for sodium;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;methanol;methanolate?

The canonical SMILES for sodium;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;methanol;methanolate is CC(=O)OCC1OC=CC(OC(C)=O)C1OC(C)=O.CO.C[O-].OCC1OC=CC(O)C1O.[Na+].

What is the InChIKey of sodium;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;methanol;methanolate?

The InChIKey is RSPNNDOXRLYECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O7.C6H10O4.CH4O.CH3O.Na/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14;7-3-5-6(9)4(8)1-2-10-5;2*1-2;/h4-5,10-12H,6H2,1-3H3;1-2,4-9H,3H2;2H,1H3;1H3;/q;;;-1;+1.

What are the key properties of sodium;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;methanol;methanolate?

sodium;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;methanol;methanolate has a molecular weight of 504.46 g/mol, XLogP of -5.47, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;methanol;methanolate is sourced from PubChem (CID 160717061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).